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Compound Detail

CHEMBL3818555

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Cc1c(C(C)(C)C(O)C(F)(F)F)ccc(C#N)c1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3818555
Phase Preclinical
Structure Type MOL
InChI Key RGDQOWOXOPKOJU-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

325.2
MW (Da)
4.09
ALogP
2
HBA
1
HBD
44.0
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H13F6NO
MW 325.25
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.53

Activity Summary

EC50 2 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 EC50 7.8 7.8 15.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor EC50 = 15.85 nM 7.8 Modulation of human androgen receptor expressed in African green monkey CV1 cell... 26819671
Androgen receptor EC50 = 15.8 nM 7.8 Modulation of Androgen receptor (unknown origin) 35063736

Literature References

PubMed DOI Target Context # Activities
26819671 10.1021/acsmedchemlett.5b00377 Androgen receptor 1
35063736 10.1016/j.ejmech.2022.114119 Androgen receptor 1

Data from ChEMBL 36 via Core Engine